|
H0T : Summary
Code
|
H0T
|
One-letter code
|
X
|
Molecule name
|
[2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
|
Systematic names
|
|
Formula
|
C28 H28 N6 O3 S
|
Formal charge
|
0
|
Molecular weight
|
528.625 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)[S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CN1CCN(CC1)S(=O)(=O)c2ccccc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5 |
Canonical SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)[S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CN1CCN(CC1)S(=O)(=O)c2ccccc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5 |
|
IUPAC InChI | InChI=1S/C28H28N6O3S/c1-32-12-14-34(15-13-32)38(36,37)25-9-5-4-8-22(25)19-10-11-24-23(16-19)26(31-28(29)30-24)27(35)33-17-20-6-2-3-7-21(20)18-33/h2-11,16H,12-15,17-18H2,1H3,(H2,29,30,31) |
IUPAC InChI key | XSLSHMZZJCYUEM-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
66 (38 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2018-10-29
|
Last modified at
|
2018-11-16
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|